2-[(2S)-1-[2-amino-5-(2,2,2-trifluoroacetyl)pyrimidin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

C21H15ClF3N7O2 — CID 118446064

IUPAC2-[(2S)-1-[2-amino-5-(2,2,2-trifluoroacetyl)pyrimidin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESNc1ncc(C(=O)C(F)(F)F)c(N2CC[C@H]2c2nn3ccc(Cl)c3c(=O)n2-c2ccccc2)n1
InChIInChI=1S/C21H15ClF3N7O2/c22-13-6-9-31-15(13)19(34)32(11-4-2-1-3-5-11)18(29-31)14-7-8-30(14)17-12(10-27-20(26)28-17)16(33)21(23,24)25/h1-6,9-10,14H,7-8H2,(H2,26,27,28)/t14-/m0/s1
InChIKeyJBPFTIQLGQPNCK-AWEZNQCLSA-N
MW489.85 g/mol
LogP3.21
Rot. Bonds4

About 2-[(2S)-1-[2-amino-5-(2,2,2-trifluoroacetyl)pyrimidin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

2-[(2S)-1-[2-amino-5-(2,2,2-trifluoroacetyl)pyrimidin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 118446064) has the molecular formula C21H15ClF3N7O2 and a molecular weight of 489.85 g/mol. Its IUPAC name is 2-[(2S)-1-[2-amino-5-(2,2,2-trifluoroacetyl)pyrimidin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(2S)-1-[2-amino-5-(2,2,2-trifluoroacetyl)pyrimidin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID118446064
Molecular FormulaC21H15ClF3N7O2
Molecular Weight489.85 g/mol
Exact Mass489.09
IUPAC Name2-[(2S)-1-[2-amino-5-(2,2,2-trifluoroacetyl)pyrimidin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESNc1ncc(C(=O)C(F)(F)F)c(N2CC[C@H]2c2nn3ccc(Cl)c3c(=O)n2-c2ccccc2)n1
InChIInChI=1S/C21H15ClF3N7O2/c22-13-6-9-31-15(13)19(34)32(11-4-2-1-3-5-11)18(29-31)14-7-8-30(14)17-12(10-27-20(26)28-17)16(33)21(23,24)25/h1-6,9-10,14H,7-8H2,(H2,26,27,28)/t14-/m0/s1
InChIKeyJBPFTIQLGQPNCK-AWEZNQCLSA-N
XLogP3.21
TPSA111.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.85
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(2S)-1-[2-amino-5-(2,2,2-trifluoroacetyl)pyrimidin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[2-amino-5-(2,2,2-trifluoroacetyl)pyrimidin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[(2S)-1-[2-amino-5-(2,2,2-trifluoroacetyl)pyrimidin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 118446064) is 2-[(2S)-1-[2-amino-5-(2,2,2-trifluoroacetyl)pyrimidin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[(2S)-1-[2-amino-5-(2,2,2-trifluoroacetyl)pyrimidin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[(2S)-1-[2-amino-5-(2,2,2-trifluoroacetyl)pyrimidin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is Nc1ncc(C(=O)C(F)(F)F)c(N2CC[C@H]2c2nn3ccc(Cl)c3c(=O)n2-c2ccccc2)n1.
What is the InChIKey of 2-[(2S)-1-[2-amino-5-(2,2,2-trifluoroacetyl)pyrimidin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is JBPFTIQLGQPNCK-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H15ClF3N7O2/c22-13-6-9-31-15(13)19(34)32(11-4-2-1-3-5-11)18(29-31)14-7-8-30(14)17-12(10-27-20(26)28-17)16(33)21(23,24)25/h1-6,9-10,14H,7-8H2,(H2,26,27,28)/t14-/m0/s1.
What are the key properties of 2-[(2S)-1-[2-amino-5-(2,2,2-trifluoroacetyl)pyrimidin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[(2S)-1-[2-amino-5-(2,2,2-trifluoroacetyl)pyrimidin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 489.85 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[2-amino-5-(2,2,2-trifluoroacetyl)pyrimidin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 118446064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).